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MMsINC code: MMs03014048

Type: Ionized
Formula: C₂₂H₃₃N₂O₂+

SMILES:

O(CC(O)C[NH2+]CCCN(C)c1ccccc1)c1ccccc1C(C)C

InChI:

InChI=1/C22H32N2O2/c1-18(2)21-12-7-8-13-22(21)26-17-20(25)16-23-14-9-15-24(3)19-10-5-4-6-11-19/h4-8,10-13,18,20,23,25H,9,14-17H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4522 kcal/mol

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -4.0897	SlogP: 2.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0590835	Sterimol/B1: 2.50205	Sterimol/B2: 4.1106	Sterimol/B3: 5.27956
Sterimol/B4: 7.56674	Sterimol/L: 20.8864

Surface and Volume Properties
Accessible surface: 717.082	Positive charged surface: 524.065	Negative charged surface: 193.017	Volume: 392.125
Hydrophobic surface: 616.973	Hydrophilic surface: 100.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03014047
PUBCHEM-ZINC03441465